[(3-cyanophenyl)methyl]triphenylphosphanium bromide

• ChemBase编号: 82308
• 分子式: C26H21BrNP
• 平均质量: 458.329401
• 单一同位素质量: 457.05949831
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1cccc(c1)C#N.[Br-]
• Canonical SMILES: N#Cc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C26H21NP.BrH/c27-20-22-11-10-12-23(19-22)21-28(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19H,21H2;1H/q+1;/p-1
• InChIKey: UEHKXNVFXVKCBS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(3-cyanophenyl)methyl]triphenylphosphanium bromide
• IUPAC传统名: [(3-cyanophenyl)methyl]triphenylphosphanium bromide
• 别名: 3-[(1,1,1-triphenylphosphonio)methyl]benzonitrile bromide

登记号

• MDL号: MFCD00179760
• PubChem SID: 162069427
• PubChem CID: 2778355

理论计算性质

• Acid pKa: 16.551235
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.20836
• LogD (pH = 7.4): 6.20836
• Log P: 6.20836
• 摩尔折射率: 117.5554 cm^3
• 极化性: 45.85455 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false